#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:21:43 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179106 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/68/4306856.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4306856
loop_
_publ_author_name
'Ying Wang'
'Bin Ding'
'Peng Cheng'
'Dai-Zheng Liao'
'Shi-Ping Yan'
_publ_section_title
;
Tuned Triazolatesilver(I) Luminescent Complexes from Zero- to
Three-Dimensionality Based on Bi- to Tetratopic Bridged Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2002
_journal_page_last               2010
_journal_paper_doi               10.1021/ic060855y
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'C18 H18 Ag B F4 N8 O3'
_chemical_formula_weight         589.08
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.998(2)
_cell_angle_beta                 108.058(2)
_cell_angle_gamma                115.308(2)
_cell_formula_units_Z            2
_cell_length_a                   9.0524(14)
_cell_length_b                   10.0477(16)
_cell_length_c                   14.264(2)
_cell_measurement_reflns_used    1824
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.38
_cell_measurement_theta_min      2.28
_cell_volume                     1098.0(3)
_computing_cell_refinement       'Bruker APEX II'
_computing_data_collection       'Bruker APEX II'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'APEX II CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0176
_diffrn_reflns_av_sigmaI/netI    0.0371
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            5946
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.28
_exptl_absorpt_coefficient_mu    0.992
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.673004
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            COLORLESS
_exptl_crystal_density_diffrn    1.782
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             588
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.474
_refine_diff_density_min         -0.305
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     318
_refine_ls_number_reflns         3806
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0485
_refine_ls_R_factor_gt           0.0331
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0463P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0812
_refine_ls_wR_factor_ref         0.0855
_reflns_number_gt                2861
_reflns_number_total             3806
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic060855ysi20060517_115513.cif
_cod_data_source_block           41221f
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'MULTI-SCAN' changed
to 'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'NONE' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_database_code               4306856
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.51321(4) 0.55322(3) 0.139211(18) 0.05628(13) Uani 1 1 d . . .
O1 O 0.8069(4) -0.1008(3) 0.05160(19) 0.0669(7) Uani 1 1 d . . .
H1 H 0.7781 -0.0336 0.0431 0.100 Uiso 1 1 calc R . .
O2 O 0.6929(4) 0.8079(3) 0.73514(17) 0.0590(7) Uani 1 1 d . . .
H2 H 0.6694 0.8079 0.6748 0.088 Uiso 1 1 calc R . .
N1 N 0.7176(4) 0.0966(3) 0.1056(2) 0.0425(7) Uani 1 1 d . . .
N2 N 0.6564(3) 0.2032(3) 0.08584(18) 0.0389(6) Uani 1 1 d . . .
N3 N 0.5892(4) 0.3562(3) -0.00128(19) 0.0462(7) Uani 1 1 d . . .
N4 N 0.5812(4) 0.3792(3) 0.09203(18) 0.0447(7) Uani 1 1 d . . .
N5 N 0.5506(4) 0.6582(3) 0.28671(19) 0.0440(7) Uani 1 1 d . . .
N6 N 0.5055(4) 0.7699(3) 0.3040(2) 0.0470(7) Uani 1 1 d . . .
N7 N 0.6170(3) 0.7124(3) 0.44692(18) 0.0397(6) Uani 1 1 d . . .
N8 N 0.6671(3) 0.7175(3) 0.55055(18) 0.0422(7) Uani 1 1 d . . .
C1 C 0.9170(5) -0.0267(4) 0.3237(3) 0.0498(9) Uani 1 1 d . . .
H1A H 0.9103 0.0313 0.3723 0.060 Uiso 1 1 calc R . .
C2 C 0.9925(5) -0.1185(4) 0.3515(3) 0.0643(11) Uani 1 1 d . . .
H2A H 1.0387 -0.1221 0.4189 0.077 Uiso 1 1 calc R . .
C3 C 1.0002(6) -0.2056(5) 0.2798(4) 0.0786(13) Uani 1 1 d . . .
H3 H 1.0507 -0.2689 0.2989 0.094 Uiso 1 1 calc R . .
C4 C 0.9344(6) -0.2003(5) 0.1806(3) 0.0745(13) Uani 1 1 d . . .
H4 H 0.9391 -0.2612 0.1329 0.089 Uiso 1 1 calc R . .
C5 C 0.8615(5) -0.1064(4) 0.1505(3) 0.0528(9) Uani 1 1 d . . .
C6 C 0.8492(4) -0.0191(3) 0.2224(2) 0.0406(8) Uani 1 1 d . . .
C7 C 0.7755(4) 0.0832(4) 0.1965(2) 0.0403(8) Uani 1 1 d . . .
H7 H 0.7704 0.1397 0.2466 0.048 Uiso 1 1 calc R . .
C8 C 0.6337(4) 0.2492(4) -0.0023(2) 0.0425(8) Uani 1 1 d . . .
H8 H 0.6476 0.2103 -0.0568 0.051 Uiso 1 1 calc R . .
C9 C 0.6224(4) 0.2872(4) 0.1430(2) 0.0452(8) Uani 1 1 d . . .
H9 H 0.6277 0.2800 0.2087 0.054 Uiso 1 1 calc R . .
C10 C 0.6169(4) 0.6262(3) 0.3727(2) 0.0407(8) Uani 1 1 d . . .
H10 H 0.6578 0.5550 0.3819 0.049 Uiso 1 1 calc R . .
C11 C 0.5465(4) 0.7977(4) 0.4008(2) 0.0455(8) Uani 1 1 d . . .
H11 H 0.5292 0.8675 0.4336 0.055 Uiso 1 1 calc R . .
C12 C 0.7500(4) 0.6452(3) 0.5881(2) 0.0388(7) Uani 1 1 d . . .
H12 H 0.7777 0.5941 0.5469 0.047 Uiso 1 1 calc R . .
C13 C 0.8020(4) 0.6413(3) 0.6947(2) 0.0383(7) Uani 1 1 d . . .
C14 C 0.8858(5) 0.5538(4) 0.7314(3) 0.0492(9) Uani 1 1 d . . .
H14 H 0.9096 0.5029 0.6877 0.059 Uiso 1 1 calc R . .
C15 C 0.9332(5) 0.5420(4) 0.8307(3) 0.0572(10) Uani 1 1 d . . .
H15 H 0.9847 0.4805 0.8535 0.069 Uiso 1 1 calc R . .
C16 C 0.9041(5) 0.6216(4) 0.8966(3) 0.0551(10) Uani 1 1 d . . .
H16 H 0.9380 0.6145 0.9641 0.066 Uiso 1 1 calc R . .
C17 C 0.8255(4) 0.7114(4) 0.8637(2) 0.0502(9) Uani 1 1 d . . .
H17 H 0.8083 0.7658 0.9091 0.060 Uiso 1 1 calc R . .
C18 C 0.7720(4) 0.7207(4) 0.7628(2) 0.0413(8) Uani 1 1 d . . .
B1 B 0.7490(7) 0.2747(5) 0.4386(3) 0.0580(12) Uani 1 1 d . . .
F1 F 0.6017(5) 0.1386(3) 0.4074(3) 0.1325(12) Uani 1 1 d . . .
F2 F 0.8863(4) 0.2554(4) 0.4357(2) 0.1145(11) Uani 1 1 d . . .
F3 F 0.7220(4) 0.3664(3) 0.3733(2) 0.1054(9) Uani 1 1 d . . .
F4 F 0.7732(4) 0.3325(4) 0.52953(19) 0.1060(9) Uani 1 1 d . . .
O3 O 0.6365(4) 0.0510(3) 0.8274(2) 0.0806(9) Uani 1 1 d D . .
H3A H 0.6912 0.0112 0.8089 0.121 Uiso 1 1 d RD . .
H3B H 0.6002 0.1008 0.7871 0.121 Uiso 1 1 d RD . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N5 Ag1 N4 132.54(9) . . ?
N5 Ag1 N3 118.49(10) . 2_665 ?
N4 Ag1 N3 108.67(9) . 2_665 ?
C5 O1 H1 109.5 . . ?
C18 O2 H2 109.5 . . ?
C7 N1 N2 117.8(3) . . ?
C8 N2 C9 105.8(3) . . ?
C8 N2 N1 121.0(2) . . ?
C9 N2 N1 133.0(3) . . ?
C8 N3 N4 106.6(2) . . ?
C8 N3 Ag1 124.9(2) . 2_665 ?
N4 N3 Ag1 127.13(19) . 2_665 ?
C9 N4 N3 107.8(2) . . ?
C9 N4 Ag1 129.1(2) . . ?
N3 N4 Ag1 123.11(19) . . ?
C10 N5 N6 108.1(2) . . ?
C10 N5 Ag1 126.3(2) . . ?
N6 N5 Ag1 125.68(19) . . ?
C11 N6 N5 105.7(3) . . ?
C11 N7 C10 105.5(3) . . ?
C11 N7 N8 122.4(2) . . ?
C10 N7 N8 132.0(3) . . ?
C12 N8 N7 117.5(2) . . ?
C2 C1 C6 120.5(4) . . ?
C2 C1 H1A 119.8 . . ?
C6 C1 H1A 119.8 . . ?
C1 C2 C3 119.8(4) . . ?
C1 C2 H2A 120.1 . . ?
C3 C2 H2A 120.1 . . ?
C4 C3 C2 120.7(4) . . ?
C4 C3 H3 119.7 . . ?
C2 C3 H3 119.7 . . ?
C3 C4 C5 120.8(4) . . ?
C3 C4 H4 119.6 . . ?
C5 C4 H4 119.6 . . ?
O1 C5 C4 117.9(3) . . ?
O1 C5 C6 122.8(3) . . ?
C4 C5 C6 119.3(4) . . ?
C5 C6 C1 118.9(3) . . ?
C5 C6 C7 122.4(3) . . ?
C1 C6 C7 118.6(3) . . ?
N1 C7 C6 120.5(3) . . ?
N1 C7 H7 119.7 . . ?
C6 C7 H7 119.7 . . ?
N3 C8 N2 110.4(3) . . ?
N3 C8 H8 124.8 . . ?
N2 C8 H8 124.8 . . ?
N4 C9 N2 109.5(3) . . ?
N4 C9 H9 125.3 . . ?
N2 C9 H9 125.3 . . ?
N5 C10 N7 109.5(3) . . ?
N5 C10 H10 125.3 . . ?
N7 C10 H10 125.3 . . ?
N6 C11 N7 111.3(3) . . ?
N6 C11 H11 124.4 . . ?
N7 C11 H11 124.4 . . ?
N8 C12 C13 120.8(3) . . ?
N8 C12 H12 119.6 . . ?
C13 C12 H12 119.6 . . ?
C14 C13 C18 118.4(3) . . ?
C14 C13 C12 118.4(3) . . ?
C18 C13 C12 123.2(3) . . ?
C15 C14 C13 121.2(3) . . ?
C15 C14 H14 119.4 . . ?
C13 C14 H14 119.4 . . ?
C14 C15 C16 119.7(3) . . ?
C14 C15 H15 120.1 . . ?
C16 C15 H15 120.1 . . ?
C17 C16 C15 120.9(3) . . ?
C17 C16 H16 119.6 . . ?
C15 C16 H16 119.6 . . ?
C16 C17 C18 119.9(3) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
O2 C18 C17 117.1(3) . . ?
O2 C18 C13 123.0(3) . . ?
C17 C18 C13 119.9(3) . . ?
F4 B1 F2 112.2(4) . . ?
F4 B1 F3 109.5(3) . . ?
F2 B1 F3 109.0(4) . . ?
F4 B1 F1 109.3(4) . . ?
F2 B1 F1 109.0(4) . . ?
F3 B1 F1 107.7(4) . . ?
H3A O3 H3B 115.7 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 N5 2.197(2) . ?
Ag1 N4 2.242(2) . ?
Ag1 N3 2.283(3) 2_665 ?
O1 C5 1.354(4) . ?
O1 H1 0.8200 . ?
O2 C18 1.345(4) . ?
O2 H2 0.8200 . ?
N1 C7 1.272(4) . ?
N1 N2 1.397(3) . ?
N2 C8 1.334(4) . ?
N2 C9 1.352(4) . ?
N3 C8 1.301(4) . ?
N3 N4 1.376(3) . ?
N3 Ag1 2.283(3) 2_665 ?
N4 C9 1.292(4) . ?
N5 C10 1.301(4) . ?
N5 N6 1.390(4) . ?
N6 C11 1.304(4) . ?
N7 C11 1.342(4) . ?
N7 C10 1.355(4) . ?
N7 N8 1.398(3) . ?
N8 C12 1.268(4) . ?
C1 C2 1.364(5) . ?
C1 C6 1.401(5) . ?
C1 H1A 0.9300 . ?
C2 C3 1.371(6) . ?
C2 H2A 0.9300 . ?
C3 C4 1.366(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.372(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.398(5) . ?
C6 C7 1.444(4) . ?
C7 H7 0.9300 . ?
C8 H8 0.9300 . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 H11 0.9300 . ?
C12 C13 1.452(4) . ?
C12 H12 0.9300 . ?
C13 C14 1.400(4) . ?
C13 C18 1.406(4) . ?
C14 C15 1.369(5) . ?
C14 H14 0.9300 . ?
C15 C16 1.379(5) . ?
C15 H15 0.9300 . ?
C16 C17 1.378(5) . ?
C16 H16 0.9300 . ?
C17 C18 1.388(5) . ?
C17 H17 0.9300 . ?
B1 F4 1.325(5) . ?
B1 F2 1.350(5) . ?
B1 F3 1.363(5) . ?
B1 F1 1.378(6) . ?
O3 H3A 0.8498 . ?
O3 H3B 0.8495 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C7 N1 N2 C8 163.7(3) . . . . ?
C7 N1 N2 C9 -10.4(5) . . . . ?
C8 N3 N4 C9 0.6(4) . . . . ?
Ag1 N3 N4 C9 168.0(2) 2_665 . . . ?
C8 N3 N4 Ag1 179.3(2) . . . . ?
Ag1 N3 N4 Ag1 -13.3(4) 2_665 . . . ?
N5 Ag1 N4 C9 16.2(4) . . . . ?
N3 Ag1 N4 C9 -170.4(3) 2_665 . . . ?
N5 Ag1 N4 N3 -162.1(2) . . . . ?
N3 Ag1 N4 N3 11.2(3) 2_665 . . . ?
N4 Ag1 N5 C10 -3.0(3) . . . . ?
N3 Ag1 N5 C10 -175.8(3) 2_665 . . . ?
N4 Ag1 N5 N6 177.7(2) . . . . ?
N3 Ag1 N5 N6 4.9(3) 2_665 . . . ?
C10 N5 N6 C11 -0.6(4) . . . . ?
Ag1 N5 N6 C11 178.8(2) . . . . ?
C11 N7 N8 C12 -172.3(3) . . . . ?
C10 N7 N8 C12 11.2(5) . . . . ?
C6 C1 C2 C3 -0.9(6) . . . . ?
C1 C2 C3 C4 0.7(7) . . . . ?
C2 C3 C4 C5 0.9(7) . . . . ?
C3 C4 C5 O1 176.6(4) . . . . ?
C3 C4 C5 C6 -2.2(7) . . . . ?
O1 C5 C6 C1 -176.8(3) . . . . ?
C4 C5 C6 C1 2.0(5) . . . . ?
O1 C5 C6 C7 0.6(5) . . . . ?
C4 C5 C6 C7 179.4(3) . . . . ?
C2 C1 C6 C5 -0.4(5) . . . . ?
C2 C1 C6 C7 -178.0(3) . . . . ?
N2 N1 C7 C6 -176.7(3) . . . . ?
C5 C6 C7 N1 0.4(5) . . . . ?
C1 C6 C7 N1 177.8(3) . . . . ?
N4 N3 C8 N2 -0.6(4) . . . . ?
Ag1 N3 C8 N2 -168.3(2) 2_665 . . . ?
C9 N2 C8 N3 0.4(4) . . . . ?
N1 N2 C8 N3 -175.1(3) . . . . ?
N3 N4 C9 N2 -0.4(4) . . . . ?
Ag1 N4 C9 N2 -179.0(2) . . . . ?
C8 N2 C9 N4 0.0(4) . . . . ?
N1 N2 C9 N4 174.7(3) . . . . ?
N6 N5 C10 N7 0.2(4) . . . . ?
Ag1 N5 C10 N7 -179.2(2) . . . . ?
C11 N7 C10 N5 0.3(4) . . . . ?
N8 N7 C10 N5 177.2(3) . . . . ?
N5 N6 C11 N7 0.8(4) . . . . ?
C10 N7 C11 N6 -0.7(4) . . . . ?
N8 N7 C11 N6 -177.9(3) . . . . ?
N7 N8 C12 C13 -178.2(3) . . . . ?
N8 C12 C13 C14 176.9(3) . . . . ?
N8 C12 C13 C18 -2.9(5) . . . . ?
C18 C13 C14 C15 1.8(5) . . . . ?
C12 C13 C14 C15 -178.0(3) . . . . ?
C13 C14 C15 C16 -2.4(6) . . . . ?
C14 C15 C16 C17 1.0(6) . . . . ?
C15 C16 C17 C18 1.0(6) . . . . ?
C16 C17 C18 O2 178.7(3) . . . . ?
C16 C17 C18 C13 -1.6(5) . . . . ?
C14 C13 C18 O2 179.9(3) . . . . ?
C12 C13 C18 O2 -0.3(5) . . . . ?
C14 C13 C18 C17 0.2(5) . . . . ?
C12 C13 C18 C17 180.0(3) . . . . ?
